This workshop will introduce and demo the molecular visualization software UCSF ChimeraX, with an emphasis on drug discovery and Virtual Reality applications. This open-source program is available for Windows, Mac, and Linux platforms, and can be downloaded here: https://www.rbvi.ucsf.edu/chimerax/
A general introduction to computer applications in drug discovery will be provided, and several aspects of this will then be demonstrated with ChimeraX. Examples include identifying sequences on 3D structures, changing molecular representations, modifying and mutating residues, aligning structures, and analyzing small molecule docking results. ChimeraX provides the capability of multi-person shared sessions in Virtual Reality, and this will be shown.
Also presented will be the ability of ChimeraX to visualize 3D medical images, such as CT scans.
Computer applications in drug discovery